Information card for entry 2017038

Structure parameters

• Chemical name: Methyl 2-[(<i>E</i>)-(2-fluorophenyl)aminomethylene]-3-oxobutanoate
• Formula: C12 H12 F N O3
• Calculated formula: C12 H12 F N O3
• SMILES: Fc1c(N/C=C(\C(=O)C)C(=O)OC)cccc1
• Title of publication: (<i>E</i>)-Methyl 2-[(2-fluorophenyl)aminomethylene]-3-oxobutanoate: X-ray and density functional theory (DFT) study
• Authors of publication: Langer, Vratislav; Mach, Pavel; Smrčok, Ľubomír; Milata, Viktor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o183 - o185
• a: 7.6772 ± 0.0011 Å
• b: 7.7591 ± 0.0011 Å
• c: 9.9774 ± 0.0014 Å
• α: 100.718 ± 0.003°
• β: 107.473 ± 0.003°
• γ: 91.827 ± 0.003°
• Cell volume: 554.58 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes